IM4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | N2 | doub | 1.32Å | 1.38Å | Aromatic |
| CL7 | C1 | sing | 1.74Å | 1.52Å | |
| N2 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C8 | sing | 1.51Å | 1.56Å | |
| C8 | N9 | sing | 1.46Å | 1.47Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| N9 | C10 | sing | 1.34Å | 1.33Å | |
| N9 | C13 | sing | 1.47Å | 1.45Å | |
| C13 | C12 | sing | 1.54Å | 1.55Å | |
| N11 | C12 | sing | 1.47Å | 1.45Å | |
| C10 | N11 | sing | 1.34Å | 1.34Å | |
| N14 | C10 | doub | 1.35Å | 1.34Å | |
| N14 | N15 | sing | 1.29Å | 1.24Å | |
| N15 | O17 | sing | 1.22Å | 1.44Å | |
| O16 | N15 | doub | 1.22Å | 1.36Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| N11 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | H5 | 118.6° | 120.8° |
| C4 | C5 | C6 | 122.7° | 118.4° |
| C5 | C4 | C3 | 114.4° | 119.2° |
| C5 | C4 | C8 | 123.0° | 120.4° |
| H5 | C5 | C6 | 118.6° | 120.8° |
| C5 | C6 | C1 | 121.6° | 119.2° |
| C5 | C6 | H6 | 119.2° | 120.4° |
| C1 | C6 | H6 | 119.2° | 120.4° |
| C6 | C1 | N2 | 112.8° | 120.7° |
| C6 | C1 | CL7 | 124.7° | 119.6° |
| N2 | C1 | CL7 | 122.5° | 119.6° |
| C1 | N2 | C3 | 127.0° | 121.7° |
| N2 | C3 | H3 | 119.3° | 119.7° |
| N2 | C3 | C4 | 121.3° | 120.8° |
| H3 | C3 | C4 | 119.3° | 119.6° |
| C3 | C4 | C8 | 122.5° | 120.4° |
| C4 | C8 | N9 | 112.1° | 109.5° |
| C4 | C8 | H8 | 108.6° | 109.5° |
| C4 | C8 | H8A | 108.0° | 109.4° |
| N9 | C8 | H8 | 108.6° | 109.5° |
| N9 | C8 | H8A | 108.0° | 109.5° |
| C8 | N9 | C10 | 124.6° | 125.4° |
| C8 | N9 | C13 | 126.5° | 125.5° |
| H8 | C8 | H8A | 111.5° | 109.4° |
| C10 | N9 | C13 | 109.0° | 109.1° |
| N9 | C10 | N11 | 113.8° | 113.9° |
| N9 | C10 | N14 | 121.2° | 123.1° |
| N9 | C13 | C12 | 104.8° | 103.9° |
| N9 | C13 | H13 | 111.1° | 110.5° |
| N9 | C13 | H7 | 112.1° | 110.5° |
| C13 | C12 | N11 | 102.5° | 103.9° |
| C12 | C13 | H13 | 111.1° | 110.6° |
| C12 | C13 | H7 | 112.1° | 110.6° |
| C13 | C12 | H12 | 111.9° | 110.5° |
| C13 | C12 | H9 | 113.3° | 110.5° |
| C12 | N11 | C10 | 109.9° | 109.2° |
| N11 | C12 | H12 | 111.9° | 110.5° |
| N11 | C12 | H9 | 113.3° | 110.7° |
| C12 | N11 | H10 | 125.1° | 125.4° |
| N11 | C10 | N14 | 124.8° | 123.1° |
| C10 | N11 | H10 | 125.0° | 125.4° |
| C10 | N14 | N15 | 118.8° | 120.0° |
| N14 | N15 | O17 | 116.3° | 120.0° |
| N14 | N15 | O16 | 128.8° | 120.0° |
| O17 | N15 | O16 | 108.0° | 120.0° |
| H13 | C13 | H7 | 105.8° | 110.6° |
| H12 | C12 | H9 | 104.3° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | H5 | C6 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.6° | 0.1° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C5 | C4 | C3 | N2 | 2.3° | 0.1° |
| C5 | C4 | C3 | H3 | 177.7° | 179.9° |
| C5 | C4 | C3 | C8 | 175.1° | 179.7° |
| C5 | C4 | C8 | N9 | 160.5° | 90.0° |
| C5 | C4 | C8 | H8 | 40.5° | 149.9° |
| C5 | C4 | C8 | H8A | 80.6° | 30.0° |
| H5 | C5 | C6 | C1 | 179.4° | 179.7° |
| H5 | C5 | C6 | H6 | 0.6° | 0.2° |
| H5 | C5 | C4 | C3 | 176.4° | 179.7° |
| H5 | C5 | C4 | C8 | 1.3° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | N2 | 3.6° | 0.1° |
| C5 | C6 | C1 | CL7 | 178.2° | 179.9° |
| C6 | C5 | C4 | C3 | 3.6° | 0.1° |
| C6 | C5 | C4 | C8 | 178.7° | 179.8° |
| C6 | C1 | N2 | CL7 | 178.2° | 180.0° |
| C6 | C1 | N2 | C3 | 5.2° | 0.1° |
| H6 | C6 | C1 | N2 | 176.4° | 180.0° |
| H6 | C6 | C1 | CL7 | 1.8° | 0.0° |
| C1 | N2 | C3 | H3 | 177.7° | 180.0° |
| C1 | N2 | C3 | C4 | 2.3° | 0.0° |
| CL7 | C1 | N2 | C3 | 176.6° | 180.0° |
| N2 | C3 | H3 | C4 | 180.0° | 180.0° |
| N2 | C3 | C4 | C8 | 177.5° | 179.8° |
| H3 | C3 | C4 | C8 | 2.6° | 0.2° |
| C3 | C4 | C8 | N9 | 24.8° | 90.3° |
| C3 | C4 | C8 | H8 | 144.8° | 29.8° |
| C3 | C4 | C8 | H8A | 94.1° | 149.7° |
| C4 | C8 | N9 | H8 | 120.0° | 120.1° |
| C4 | C8 | N9 | H8A | 118.9° | 120.0° |
| C4 | C8 | H8 | H8A | 118.9° | 119.9° |
| C4 | C8 | N9 | C10 | 80.2° | 89.9° |
| C4 | C8 | N9 | C13 | 99.7° | 89.7° |
| N9 | C8 | H8 | H8A | 118.9° | 120.0° |
| C8 | N9 | C10 | C13 | 179.9° | 179.7° |
| C8 | N9 | C13 | C12 | 179.7° | 180.0° |
| C8 | N9 | C10 | N11 | 179.3° | 179.8° |
| C8 | N9 | C10 | N14 | 2.4° | 0.1° |
| C8 | N9 | C13 | H13 | 60.3° | 61.4° |
| C8 | N9 | C13 | H7 | 57.9° | 61.4° |
| H8 | C8 | N9 | C10 | 39.9° | 30.1° |
| H8 | C8 | N9 | C13 | 140.3° | 150.2° |
| H8A | C8 | N9 | C10 | 161.0° | 150.1° |
| H8A | C8 | N9 | C13 | 19.2° | 30.3° |
| C10 | N9 | C13 | C12 | 0.2° | 0.3° |
| N9 | C10 | N11 | C12 | 1.5° | 0.5° |
| N9 | C10 | N11 | N14 | 176.8° | 179.7° |
| N9 | C10 | N14 | N15 | 179.5° | 174.6° |
| C10 | N9 | C13 | H13 | 119.8° | 118.9° |
| C10 | N9 | C13 | H7 | 122.0° | 118.3° |
| N9 | C10 | N11 | H10 | 178.5° | 179.8° |
| N9 | C13 | C12 | H13 | 120.0° | 118.6° |
| N9 | C13 | C12 | H7 | 121.8° | 118.6° |
| N9 | C13 | C12 | N11 | 1.0° | 0.0° |
| C13 | N9 | C10 | N11 | 0.8° | 0.5° |
| C13 | N9 | C10 | N14 | 177.7° | 179.8° |
| N9 | C13 | H13 | H7 | 121.9° | 122.7° |
| N9 | C13 | C12 | H12 | 121.0° | 118.6° |
| N9 | C13 | C12 | H9 | 121.5° | 118.8° |
| C13 | C12 | N11 | H12 | 120.0° | 118.6° |
| C13 | C12 | N11 | H9 | 122.5° | 118.7° |
| C13 | C12 | N11 | C10 | 1.5° | 0.3° |
| C12 | C13 | H13 | H7 | 121.9° | 122.8° |
| C13 | C12 | H12 | H9 | 122.8° | 122.6° |
| C13 | C12 | N11 | H10 | 178.6° | 180.0° |
| C12 | N11 | C10 | H10 | 180.0° | 179.7° |
| C12 | N11 | C10 | N14 | 178.3° | 179.8° |
| N11 | C12 | C13 | H13 | 119.1° | 118.6° |
| N11 | C12 | C13 | H7 | 122.8° | 118.6° |
| N11 | C12 | H12 | H9 | 122.8° | 122.8° |
| N11 | C10 | N14 | N15 | 2.9° | 5.0° |
| C10 | N11 | C12 | H12 | 121.5° | 118.9° |
| C10 | N11 | C12 | H9 | 121.0° | 118.4° |
| C10 | N14 | N15 | O17 | 0.0° | 94.6° |
| C10 | N14 | N15 | O16 | 147.0° | 85.4° |
| N14 | C10 | N11 | H10 | 1.7° | 0.1° |
| N14 | N15 | O17 | O16 | 153.4° | 180.0° |
| H13 | C13 | C12 | H12 | 1.0° | 0.0° |
| H13 | C13 | C12 | H9 | 118.5° | 122.7° |
| H7 | C13 | C12 | H12 | 117.2° | 122.8° |
| H7 | C13 | C12 | H9 | 0.3° | 0.2° |
| H12 | C12 | N11 | H10 | 58.5° | 61.4° |
| H9 | C12 | N11 | H10 | 59.0° | 61.3° |
